GENERAL INFO
| Title: | /Nickel_complexes GreenPhos-6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304746 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C34H41NiO3P |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Tetrahydrofuran | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1727.74232394 | |
| COSMO surface volume: | 4718.40125258 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -377.450476 | eV |
| Kinetic Energy | 455.325111 | eV |
| Coulomb (Steric+OrbInt) Energy | -127.154628 | eV |
| XC Energy | -432.547691 | eV |
| Solvation | -0.208711 | eV |
| Dispersion Energy | -5.808733 | eV |
| Total Bonding Energy | -487.845140 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019801 |
| Orthogonalized Fragments: | 0.00008099772681 |
| SCF: | 0.00019173299459 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.94943258 | 5.03326160 | 2.88396636 | -3.30267461 | -6.12939126 | 1.35324203 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.002426 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 43852.55795200 |
| System | 1108.84112800 |
| Elapsed | 46636.87161398 |
Input file
Report data
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